5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide

C23H25ClF4N4O5 — CID 174715489

About 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide

5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide (PubChem CID 174715489) has the molecular formula C23H25ClF4N4O5 and a molecular weight of 548.92 g/mol. Its IUPAC name is 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide
• PubChem CID: 174715489
• Molecular Formula: C23H25ClF4N4O5
• Molecular Weight: 548.92 g/mol
• Exact Mass: 548.14
• IUPAC Name: 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide
• SMILES: C[C@@H]1C[C@@H](CC(NC(=O)c2cc(Cl)c(F)cc2NC(=O)CCC(F)(F)F)C(=O)C(=O)NC2CC2)C(=O)N1
• InChI: InChI=1S/C23H25ClF4N4O5/c1-10-6-11(20(35)29-10)7-17(19(34)22(37)30-12-2-3-12)32-21(36)13-8-14(24)15(25)9-16(13)31-18(33)4-5-23(26,27)28/h8-12,17H,2-7H2,1H3,(H,29,35)(H,30,37)(H,31,33)(H,32,36)/t10-,11+,17?/m1/s1
• InChIKey: VXOFMYUSXZTLOC-XIPGDYJZSA-N
• XLogP: 2.62
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.92
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide?

The IUPAC name of 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide (CID 174715489) is 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide.

What is the SMILES notation for 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide?

The canonical SMILES for 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide is C[C@@H]1C[C@@H](CC(NC(=O)c2cc(Cl)c(F)cc2NC(=O)CCC(F)(F)F)C(=O)C(=O)NC2CC2)C(=O)N1.

What is the InChIKey of 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide?

The InChIKey is VXOFMYUSXZTLOC-XIPGDYJZSA-N. The full InChI is InChI=1S/C23H25ClF4N4O5/c1-10-6-11(20(35)29-10)7-17(19(34)22(37)30-12-2-3-12)32-21(36)13-8-14(24)15(25)9-16(13)31-18(33)4-5-23(26,27)28/h8-12,17H,2-7H2,1H3,(H,29,35)(H,30,37)(H,31,33)(H,32,36)/t10-,11+,17?/m1/s1.

What are the key properties of 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide?

5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide has a molecular weight of 548.92 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-4-fluoro-2-(4,4,4-trifluorobutanoylamino)benzamide is sourced from PubChem (CID 174715489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).